Iron in the structure of Ppca M58N Mutant (pdb 3sel)

The binding sites of Iron atom in the structure of Ppca M58N Mutant (pdb code 3sel). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3sel structure was solved by P.R.POKKULURI, M.SCHIFFER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:

Resolution (A)

30.0-2.1

Space group

P4322

a (A)

32.420

b (A)

32.420

c (A)

177.450

alpha (°)

90.00

beta (°)

90.00

gamma (°)

90.00

Rfactor (%)

17.6

Rfree (%)

22.3

Iron Binding Sites:

Iron binding site 1 out of 3 in 3sel

Click to enlarge

Click to enlarge

Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3sel. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: X: His17, X: His31, X: Hem72,

conact list:

Atom

Atom

Distance (A)

Fe

NE2 X:His17

2.05

Fe

ND1 X:His17

4.13

Fe

CD2 X:His17

2.92

Fe

CE1 X:His17

3.09

Fe

CG X:His17

4.08

Fe

NE2 X:His31

2.03

Fe

ND1 X:His31

4.12

Fe

CD2 X:His31

3.05

Fe

CE1 X:His31

2.99

Fe

CG X:His31

4.18

Fe

C2D X:Hem72

4.22

Fe

NC X:Hem72

1.96

Fe

CHB X:Hem72

3.37

Fe

CHC X:Hem72

3.44

Fe

C3D X:Hem72

4.26

Fe

NA X:Hem72

1.99

Fe

CHA X:Hem72

3.43

Fe

C2A X:Hem72

4.22

Fe

C1D X:Hem72

3.00

Fe

C4A X:Hem72

2.99

Fe

C4B X:Hem72

3.08

Fe

C3A X:Hem72

4.22

Fe

C4C X:Hem72

2.99

Fe

C2B X:Hem72

4.26

Fe

C1C X:Hem72

3.01

Fe

C2C X:Hem72

4.21

Fe

ND X:Hem72

2.03

Fe

CHD X:Hem72

3.35

Fe

C1B X:Hem72

3.03

Fe

NB X:Hem72

2.04

Fe

FE X:Hem72

0.00

Fe

C3C X:Hem72

4.21

Fe

C3B X:Hem72

4.27

Fe

C4D X:Hem72

3.05

Fe

C1A X:Hem72

3.04

Fe

O1A X:Hem72

4.74

interactive model:

Iron binding site 2 out of 3 in 3sel

Click to enlarge

Click to enlarge

Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3sel. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphereResidues shown as a stick model or VDW spheres: X: His20, X: His55, X: Hem73,